checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 05src0001
Bond precision: C-C = 0.0022 A Wavelength=0.71073
Cell: a=6.2521(3) b=9.3237(17) c=20.809(4)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 1213.0(3) 1213.0(3)
Space group P 21 21 21 P2(1)2(1)2(
Hall group P 2ac 2ab P 2ac 2ab
Moiety formula C14 H16 O3 C14 H16 O3
Sum formula C14 H16 O3 C14 H16 O3
Mr 232.27 232.27
Dx,g cm-3 1.272 1.272
Z 4 4
Mu (mm-1) 0.089 0.089
F000 496.0 496.0
F000' 496.26
h,k,lmax 8,12,27 8,12,27
Nref 1637[ 2787] 1628
Tmin,Tmax 0.984,0.989 0.970,0.989
Tmin' 0.970
Correction method= MULTI-SCAN
Data completeness= 0.99/0.58 Theta(max)= 27.480
R(reflections)= 0.0306( 1586) wR2(reflections)= 0.0802( 1628)
S = 1.142 Npar= 158

The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.

Alert level C PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C14 H16 O3
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 1628 Count of symmetry unique reflns 1637 Completeness (_total/calc) 99.45% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no PLAT791_ALERT_4_G The Model has Chirality at C1 (Verify) .... R PLAT791_ALERT_4_G The Model has Chirality at C6 (Verify) .... S
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check


Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.


PLATON version of 13/08/2009; check.def file version of 12/08/2009
Datablock 05src0001 - ellipsoid plot

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